XQU

nitrosochloramphenicol

Created:	2022-12-05
Last modified:	2023-07-12

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1 entries where XQU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	2
Bond Count	33
Aromatic Bond Count	6

2D diagram of XQU

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Chemical Component Summary
Name	nitrosochloramphenicol
Synonyms	2,2-dichloro-N-{(1R,2R)-1,3-dihydroxy-1-[4-(hydroxyamino)phenyl]propan-2-yl}acetamide
Systematic Name (OpenEye OEToolkits)	~{N}-[(1~{R},2~{R})-1,3-bis(oxidanyl)-1-[4-(oxidanylamino)phenyl]propan-2-yl]-2,2-bis(chloranyl)ethanamide
Formula	C₁₁ H₁₄ Cl₂ N₂ O₄
Molecular Weight	309.146
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	ONc1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl
SMILES	CACTVS	3.385	OC[CH](NC(=O)C(Cl)Cl)[CH](O)c1ccc(NO)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)NO
Canonical SMILES	CACTVS	3.385	OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(NO)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)NO
InChI	InChI	1.06	InChI=1S/C11H14Cl2N2O4/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(15-19)4-2-6/h1-4,8-10,15-17,19H,5H2,(H,14,18)/t8-,9-/m1/s1
InChIKey	InChI	1.06	BLAGYAGCQKHABH-RKDXNWHRSA-N

Related Resource References

Resource Name	Reference
PubChem	165429152

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.